MMsINC Database Search


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MMsINC code: MMs02731510

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O(C)c1cc(NCC(O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1

InChI:

InChI=1/C17H21N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-12(23)8-18-11-5-4-6-13(7-11)26-3/h4-7,10,12,18,23H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9881 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.12697	SlogP: 1.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0552857	Sterimol/B1: 2.5708	Sterimol/B2: 4.40548	Sterimol/B3: 5.26363
Sterimol/B4: 5.84389	Sterimol/L: 19.2469

Surface and Volume Properties
Accessible surface: 622.285	Positive charged surface: 478.483	Negative charged surface: 143.801	Volume: 332.625
Hydrophobic surface: 473.429	Hydrophilic surface: 148.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.