MMsINC Database Search


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MMsINC code: MMs00528471

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.5977 kcal/mol

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

Topological Properties
Globularity: 0.0579358	Sterimol/B1: 2.54439	Sterimol/B2: 2.56859	Sterimol/B3: 2.97527
Sterimol/B4: 6.82487	Sterimol/L: 13.1102

Surface and Volume Properties
Accessible surface: 427.299	Positive charged surface: 322.508	Negative charged surface: 104.792	Volume: 210.375
Hydrophobic surface: 258.41	Hydrophilic surface: 168.889

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.