MMsINC Database Search


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MMsINC code: MMs02218215

Type: Neutral
Formula: C₁₀H₁₀N₄O₂

SMILES:

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

InChI:

InChI=1/C10H10N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h1,6H,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.1946 kcal/mol

Physical Properties
Molecular Weight: 218.216 g/mol	logS: -1.60698	SlogP: 0.424508	Reactive groups: 0

Topological Properties
Globularity: 0.109035	Sterimol/B1: 2.37565	Sterimol/B2: 3.2523	Sterimol/B3: 3.53499
Sterimol/B4: 6.96585	Sterimol/L: 11.2274

Surface and Volume Properties
Accessible surface: 413.034	Positive charged surface: 288.992	Negative charged surface: 124.042	Volume: 200.25
Hydrophobic surface: 301.917	Hydrophilic surface: 111.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.