MMsINC Database Search


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MMsINC code: MMs02675296

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C1N(CC)C(=O)N(c2n(cnc12)C)CC

InChI:

InChI=1/C10H14N4O2/c1-4-13-8-7(11-6-12(8)3)9(15)14(5-2)10(13)16/h6H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2634 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.34275	SlogP: 1.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0895164	Sterimol/B1: 2.08787	Sterimol/B2: 2.30542	Sterimol/B3: 3.79212
Sterimol/B4: 7.08844	Sterimol/L: 12.1855

Surface and Volume Properties
Accessible surface: 410.707	Positive charged surface: 299.71	Negative charged surface: 110.996	Volume: 208.125
Hydrophobic surface: 290.024	Hydrophilic surface: 120.683

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.