MMsINC Database Search


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MMsINC code: MMs00585183

Type: Neutral
Formula: C₉H₁₂N₄O₃

SMILES:

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

InChI:

InChI=1/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2476 kcal/mol

Physical Properties
Molecular Weight: 224.22 g/mol	logS: -0.48579	SlogP: -0.2164	Reactive groups: 0

Topological Properties
Globularity: 0.0675726	Sterimol/B1: 2.45667	Sterimol/B2: 2.55234	Sterimol/B3: 3.15308
Sterimol/B4: 6.86132	Sterimol/L: 11.8632

Surface and Volume Properties
Accessible surface: 410.687	Positive charged surface: 333.302	Negative charged surface: 77.3856	Volume: 197.875
Hydrophobic surface: 267.287	Hydrophilic surface: 143.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.