MMsINC Database Search


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MMsINC code: MMs00095179

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C18H17N5O/c1-2-13-3-5-15(6-4-13)16-11-17(22-21-16)18(24)23-20-12-14-7-9-19-10-8-14/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0934 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.25329	SlogP: 2.79797	Reactive groups: 0

Topological Properties
Globularity: 0.00713054	Sterimol/B1: 2.04145	Sterimol/B2: 3.47801	Sterimol/B3: 3.8725
Sterimol/B4: 4.37077	Sterimol/L: 21.8538

Surface and Volume Properties
Accessible surface: 615.638	Positive charged surface: 389.342	Negative charged surface: 226.295	Volume: 311.25
Hydrophobic surface: 433.758	Hydrophilic surface: 181.88

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.