MMsINC Database Search


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MMsINC code: MMs01887007

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(N\N=C(\C)/c1ccncc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C16H16N6O/c1-11(12-5-7-17-8-6-12)18-21-16(23)14-10-13(19-20-14)15-4-3-9-22(15)2/h3-10H,1-2H3,(H,19,20)(H,21,23)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.441 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -1.87634	SlogP: 2.3234	Reactive groups: 0

Topological Properties
Globularity: 0.00364551	Sterimol/B1: 2.0632	Sterimol/B2: 2.17395	Sterimol/B3: 2.4992
Sterimol/B4: 6.6631	Sterimol/L: 19.1611

Surface and Volume Properties
Accessible surface: 568.895	Positive charged surface: 358.779	Negative charged surface: 210.116	Volume: 294.5
Hydrophobic surface: 408.294	Hydrophilic surface: 160.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.