MMsINC Database Search


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MMsINC code: MMs03470401

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1c(N)c2c3CCC(Cc3cnc2nc1N)c1ccccc1

InChI:

InChI=1/C17H17N5/c18-15-14-13-7-6-11(10-4-2-1-3-5-10)8-12(13)9-20-16(14)22-17(19)21-15/h1-5,9,11H,6-8H2,(H4,18,19,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0336 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -5.53305	SlogP: 2.46164	Reactive groups: 0

Topological Properties
Globularity: 0.0572092	Sterimol/B1: 3.52091	Sterimol/B2: 3.94768	Sterimol/B3: 4.28648
Sterimol/B4: 4.85543	Sterimol/L: 16.9699

Surface and Volume Properties
Accessible surface: 512.704	Positive charged surface: 348.502	Negative charged surface: 158.795	Volume: 280
Hydrophobic surface: 320.264	Hydrophilic surface: 192.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.