MMsINC Database Search


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MMsINC code: MMs00127331

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.7585 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.21731	SlogP: 1.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0561242	Sterimol/B1: 2.47593	Sterimol/B2: 3.19238	Sterimol/B3: 4.33061
Sterimol/B4: 5.1693	Sterimol/L: 12.4239

Surface and Volume Properties
Accessible surface: 419.098	Positive charged surface: 336.57	Negative charged surface: 82.5284	Volume: 207.625
Hydrophobic surface: 310.51	Hydrophilic surface: 108.588

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.