MMsINC Database Search


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MMsINC code: MMs03186304

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H16N4/c1-13-10-19(16-7-3-5-9-18(16)22-13)23-21-12-14-11-20-17-8-4-2-6-15(14)17/h2-12,20H,1H3,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4391 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.19874	SlogP: 4.47052	Reactive groups: 0

Topological Properties
Globularity: 0.00261365	Sterimol/B1: 2.09902	Sterimol/B2: 2.10435	Sterimol/B3: 2.51147
Sterimol/B4: 8.6666	Sterimol/L: 16.7013

Surface and Volume Properties
Accessible surface: 554.129	Positive charged surface: 305.268	Negative charged surface: 237.402	Volume: 300.5
Hydrophobic surface: 453.67	Hydrophilic surface: 100.459

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