MMsINC Database Search


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MMsINC code: MMs01888009

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(\N=C(/Nc1cc(C)c(cc1)C)\Nc1nc(cc(n1)C)C)C

InChI:

InChI=1/C17H21N5O/c1-10-6-7-15(8-11(10)2)21-17(20-14(5)23)22-16-18-12(3)9-13(4)19-16/h6-9H,1-5H3,(H2,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7503 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -4.82071	SlogP: 3.13678	Reactive groups: 0

Topological Properties
Globularity: 0.0453103	Sterimol/B1: 2.50383	Sterimol/B2: 4.04072	Sterimol/B3: 4.45795
Sterimol/B4: 7.72218	Sterimol/L: 15.9233

Surface and Volume Properties
Accessible surface: 591.474	Positive charged surface: 380.21	Negative charged surface: 211.264	Volume: 310
Hydrophobic surface: 506.278	Hydrophilic surface: 85.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.