MMsINC Database Search


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MMsINC code: MMs03203320

Type: Neutral
Formula: C₈H₁₂N₄O₂

SMILES:

O=C(NC)c1n(cnc1C(=O)N)CC

InChI:

InChI=1/C8H12N4O2/c1-3-12-4-11-5(7(9)13)6(12)8(14)10-2/h4H,3H2,1-2H3,(H2,9,13)(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.41939 kcal/mol

Physical Properties
Molecular Weight: 196.21 g/mol	logS: -0.91441	SlogP: -0.3721	Reactive groups: 0

Topological Properties
Globularity: 0.132492	Sterimol/B1: 2.4475	Sterimol/B2: 3.28765	Sterimol/B3: 3.64975
Sterimol/B4: 6.97378	Sterimol/L: 11.2994

Surface and Volume Properties
Accessible surface: 393.312	Positive charged surface: 302.858	Negative charged surface: 90.4536	Volume: 183.75
Hydrophobic surface: 215.586	Hydrophilic surface: 177.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.