MMsINC Database Search


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MMsINC code: MMs03589017

Type: Neutral
Formula: C₁₇H₁₈N₆

SMILES:

n1c(cc(nc1N\N=C(\C)/c1ccc(-n2ccnc2)cc1)C)C

InChI:

InChI=1/C17H18N6/c1-12-10-13(2)20-17(19-12)22-21-14(3)15-4-6-16(7-5-15)23-9-8-18-11-23/h4-11H,1-3H3,(H,19,20,22)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6565 kcal/mol

Physical Properties
Molecular Weight: 306.373 g/mol	logS: -3.76654	SlogP: 3.11524	Reactive groups: 0

Topological Properties
Globularity: 0.0287639	Sterimol/B1: 2.51078	Sterimol/B2: 3.14317	Sterimol/B3: 4.75272
Sterimol/B4: 6.52507	Sterimol/L: 17.3395

Surface and Volume Properties
Accessible surface: 595.745	Positive charged surface: 379.764	Negative charged surface: 215.98	Volume: 305.75
Hydrophobic surface: 501.835	Hydrophilic surface: 93.91

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.