MMsINC Database Search


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MMsINC code: MMs00121253

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C1N(C)C(=O)Nc2n(C)c(nc12)CCC

InChI:

InChI=1/C10H14N4O2/c1-4-5-6-11-7-8(13(6)2)12-10(16)14(3)9(7)15/h4-5H2,1-3H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1145 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.5036	SlogP: 1.34927	Reactive groups: 0

Topological Properties
Globularity: 0.0422717	Sterimol/B1: 2.43872	Sterimol/B2: 3.27226	Sterimol/B3: 3.35871
Sterimol/B4: 5.35558	Sterimol/L: 13.6792

Surface and Volume Properties
Accessible surface: 429.984	Positive charged surface: 316.069	Negative charged surface: 113.915	Volume: 205.625
Hydrophobic surface: 283.996	Hydrophilic surface: 145.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.