MMsINC Database Search


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MMsINC code: MMs01753655

Type: Neutral
Formula: C₁₀H₁₄N₄O₃

SMILES:

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

InChI:

InChI=1/C10H14N4O3/c1-3-13-6-11-8-7(13)9(16)14(4-5-15)10(17)12(8)2/h6,15H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.4365 kcal/mol

Physical Properties
Molecular Weight: 238.247 g/mol	logS: -0.813	SlogP: 0.1737	Reactive groups: 0

Topological Properties
Globularity: 0.105079	Sterimol/B1: 2.26859	Sterimol/B2: 2.97651	Sterimol/B3: 3.84728
Sterimol/B4: 6.60944	Sterimol/L: 11.3426

Surface and Volume Properties
Accessible surface: 431.25	Positive charged surface: 350.032	Negative charged surface: 81.2178	Volume: 215.625
Hydrophobic surface: 293.68	Hydrophilic surface: 137.57

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.