MMsINC Database Search


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MMsINC code: MMs00255428

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

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

InChI:

InChI=1/C9H12N4O2/c1-4-13-5-10-7-6(13)8(14)12(3)9(15)11(7)2/h5H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.5831 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.01554	SlogP: 0.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0689816	Sterimol/B1: 2.09362	Sterimol/B2: 3.45803	Sterimol/B3: 4.28294
Sterimol/B4: 5.06261	Sterimol/L: 11.0723

Surface and Volume Properties
Accessible surface: 392.689	Positive charged surface: 314.341	Negative charged surface: 78.3487	Volume: 191.375
Hydrophobic surface: 283.223	Hydrophilic surface: 109.466

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.