MMsINC Database Search


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MMsINC code: MMs02814665

Type: Neutral
Formula: C₁₂H₁₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)-c1ccncc1)C

InChI:

InChI=1/C12H11N5O2/c1-15-10-9(11(18)16(2)12(15)19)17(7-14-10)8-3-5-13-6-4-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6501 kcal/mol

Physical Properties
Molecular Weight: 257.253 g/mol	logS: -1.25405	SlogP: 0.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0595313	Sterimol/B1: 2.67404	Sterimol/B2: 2.87218	Sterimol/B3: 3.06175
Sterimol/B4: 6.65014	Sterimol/L: 12.719

Surface and Volume Properties
Accessible surface: 448.812	Positive charged surface: 350.342	Negative charged surface: 98.4705	Volume: 228.625
Hydrophobic surface: 344.52	Hydrophilic surface: 104.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.