MMsINC Database Search


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MMsINC code: MMs02292094

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)CCNC(=O)c1ccccc1)C

InChI:

InChI=1/C17H19N5O3/c1-20-12(9-10-18-15(23)11-7-5-4-6-8-11)19-14-13(20)16(24)22(3)17(25)21(14)2/h4-8H,9-10H2,1-3H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0917 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.49565	SlogP: 1.39357	Reactive groups: 0

Topological Properties
Globularity: 0.0480445	Sterimol/B1: 2.05039	Sterimol/B2: 3.19702	Sterimol/B3: 4.48381
Sterimol/B4: 7.38711	Sterimol/L: 18.9998

Surface and Volume Properties
Accessible surface: 597.646	Positive charged surface: 428.466	Negative charged surface: 169.181	Volume: 317.25
Hydrophobic surface: 463.399	Hydrophilic surface: 134.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.