MMsINC Database Search


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MMsINC code: MMs00765332

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)N\C(=N/C(=O)c1ccccc1)\N

InChI:

InChI=1/C18H17N5O2/c1-11-14-9-8-13(25-2)10-15(14)21-18(20-11)23-17(19)22-16(24)12-6-4-3-5-7-12/h3-10H,1-2H3,(H3,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5317 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -5.49921	SlogP: 2.51382	Reactive groups: 0

Topological Properties
Globularity: 0.0143675	Sterimol/B1: 2.56644	Sterimol/B2: 2.62258	Sterimol/B3: 3.42205
Sterimol/B4: 9.35139	Sterimol/L: 14.0794

Surface and Volume Properties
Accessible surface: 558.589	Positive charged surface: 368.825	Negative charged surface: 184.696	Volume: 312.625
Hydrophobic surface: 401.474	Hydrophilic surface: 157.115

Pharmacophoric Properties
Hydrogen bond donors: 2	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.