MMsINC Database Search


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MMsINC code: MMs02128582

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n12N=C(NCc3ccc(cc3)C)C=Cc1nnc2-c1ccccc1

InChI:

InChI=1/C19H17N5/c1-14-7-9-15(10-8-14)13-20-17-11-12-18-21-22-19(24(18)23-17)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1582 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.64417	SlogP: 3.49812	Reactive groups: 0

Topological Properties
Globularity: 0.0406244	Sterimol/B1: 3.60047	Sterimol/B2: 3.65858	Sterimol/B3: 4.89144
Sterimol/B4: 7.27827	Sterimol/L: 16.9508

Surface and Volume Properties
Accessible surface: 588.429	Positive charged surface: 323.213	Negative charged surface: 265.216	Volume: 312.125
Hydrophobic surface: 513.775	Hydrophilic surface: 74.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.