MMsINC Database Search


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MMsINC code: MMs02319186

Type: Neutral
Formula: C₁₉H₁₉N₅O₄

SMILES:

O=C1NC(=O)NC=C1CN(Cc1nccnc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H19N5O4/c1-2-28-18(26)13-3-5-16(6-4-13)24(12-15-10-20-7-8-21-15)11-14-9-22-19(27)23-17(14)25/h3-10H,2,11-12H2,1H3,(H2,22,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4174 kcal/mol

Physical Properties
Molecular Weight: 381.392 g/mol	logS: -2.25787	SlogP: 1.6496	Reactive groups: 0

Topological Properties
Globularity: 0.0709627	Sterimol/B1: 2.47796	Sterimol/B2: 4.60955	Sterimol/B3: 6.70129
Sterimol/B4: 7.72389	Sterimol/L: 15.8016

Surface and Volume Properties
Accessible surface: 631.081	Positive charged surface: 444.355	Negative charged surface: 186.726	Volume: 346.875
Hydrophobic surface: 392.499	Hydrophilic surface: 238.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.