MMsINC Database Search


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MMsINC code: MMs02815952

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

O=C1N(CCC#N)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C10H11N5O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.077 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -0.94762	SlogP: 0.704984	Reactive groups: 0

Topological Properties
Globularity: 0.060771	Sterimol/B1: 1.97925	Sterimol/B2: 2.70517	Sterimol/B3: 2.76422
Sterimol/B4: 7.65138	Sterimol/L: 13.4039

Surface and Volume Properties
Accessible surface: 430.068	Positive charged surface: 325.199	Negative charged surface: 104.87	Volume: 209
Hydrophobic surface: 264.144	Hydrophilic surface: 165.924

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.