MMsINC Database Search


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MMsINC code: MMs01604573

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

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

InChI:

InChI=1/C10H11N5O2/c1-6(4-11)15-5-12-8-7(15)9(16)14(3)10(17)13(8)2/h5-6H,1-3H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.5727 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -1.39291	SlogP: 0.704984	Reactive groups: 0

Topological Properties
Globularity: 0.0887733	Sterimol/B1: 2.3953	Sterimol/B2: 4.44536	Sterimol/B3: 4.93887
Sterimol/B4: 5.34171	Sterimol/L: 11.4678

Surface and Volume Properties
Accessible surface: 425.914	Positive charged surface: 297.32	Negative charged surface: 128.594	Volume: 208.625
Hydrophobic surface: 242.55	Hydrophilic surface: 183.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.