MMsINC Database Search


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MMsINC code: MMs00530242

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-14-9-8(10(19)15(2)11(14)20)16(5-13-9)4-7(18)3-12-6-17/h5-7,18H,3-4H2,1-2H3,(H,12,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.88694 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.55464	SlogP: -1.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0635263	Sterimol/B1: 2.56698	Sterimol/B2: 3.28074	Sterimol/B3: 3.89919
Sterimol/B4: 6.49101	Sterimol/L: 14.8496

Surface and Volume Properties
Accessible surface: 483.552	Positive charged surface: 387.151	Negative charged surface: 96.4009	Volume: 245.875
Hydrophobic surface: 288.94	Hydrophilic surface: 194.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.