MMsINC Database Search


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MMsINC code: MMs01911155

Type: Neutral
Formula: C₂₁H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc([N+](=O)[O-])ccc1NC)-c1ccccc
1)C

InChI:

InChI=1/C21H19N5O4/c1-22-15-10-9-14(26(29)30)11-16(15)25-12-17-18(19(25)13-7-5-4-6-8-13)20(27)24(3)21(28)23(17)2/h4-12,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.136 kcal/mol

Physical Properties
Molecular Weight: 405.414 g/mol	logS: -4.86888	SlogP: 3.736	Reactive groups: 0

Topological Properties
Globularity: 0.192128	Sterimol/B1: 2.12124	Sterimol/B2: 5.14449	Sterimol/B3: 6.67022
Sterimol/B4: 7.274	Sterimol/L: 14.8638

Surface and Volume Properties
Accessible surface: 616.117	Positive charged surface: 401.769	Negative charged surface: 214.348	Volume: 366.375
Hydrophobic surface: 459.693	Hydrophilic surface: 156.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.